Parallelization in quantum chemistry: The MNDO code

Autor:	Daron Green, Walter Thiel, Ian Boston
Rok vydání:	1995
Předmět:	Range (mathematics) Matrix (mathematics) Theoretical computer science Series (mathematics) Computer science Code (cryptography) Quantum simulator Distributed memory Multiplication Parallel computing Matrix multiplication
Zdroj:	High-Performance Computing and Networking ISBN: 9783540593935 HPCN Europe
DOI:	10.1007/bfb0046730
Popis:	This paper describes the techniques and methodologies employed during parallelization of the semi-empirical quantum-mechanical (SEQM) code MNDO, with the specific requirement that the program run efficiently on a range of distributed memory parallel platforms. We present two approaches which reflect the different ways in which this type of code are used. The central problem for one of these concerns the parallelization of a series of matrix operations of the type common to many computational applications (matrix-matrix multiplication and matrix diagonalisation). In particular, we provide one possible parallel solution which tackles the core double matrix multiplication. We discuss the preliminary results of our prototype port and indicate to what extent the parallel code can fulfill the requirements of industrial users.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2d43e922a266105e5341cc58a4af9722 https://doi.org/10.1007/bfb0046730 Zobrazit plný text záznamu